[(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate

C29H57N4O8P — CID 164730167

IUPAC[(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
SMILESCC(C)NCCCC(=O)N1C[C@@H](OC(C)C)C[C@H]1COP(=O)(O)OC1C[C@@H](COC(C)C)N(C(=O)CCNC(C)C)C1
InChIInChI=1S/C29H57N4O8P/c1-20(2)30-12-9-10-28(34)32-16-26(40-23(7)8)14-25(32)19-39-42(36,37)41-27-15-24(18-38-22(5)6)33(17-27)29(35)11-13-31-21(3)4/h20-27,30-31H,9-19H2,1-8H3,(H,36,37)/t24-,25-,26-,27?/m0/s1
InChIKeyOHRNFIATQADDOD-QPWGPPCNSA-N
MW620.77 g/mol
LogP3.08
Rot. Bonds19

About [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate

[(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 164730167) has the molecular formula C29H57N4O8P and a molecular weight of 620.77 g/mol. Its IUPAC name is [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
PubChem CID164730167
Molecular FormulaC29H57N4O8P
Molecular Weight620.77 g/mol
Exact Mass620.39
IUPAC Name[(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate
SMILESCC(C)NCCCC(=O)N1C[C@@H](OC(C)C)C[C@H]1COP(=O)(O)OC1C[C@@H](COC(C)C)N(C(=O)CCNC(C)C)C1
InChIInChI=1S/C29H57N4O8P/c1-20(2)30-12-9-10-28(34)32-16-26(40-23(7)8)14-25(32)19-39-42(36,37)41-27-15-24(18-38-22(5)6)33(17-27)29(35)11-13-31-21(3)4/h20-27,30-31H,9-19H2,1-8H3,(H,36,37)/t24-,25-,26-,27?/m0/s1
InChIKeyOHRNFIATQADDOD-QPWGPPCNSA-N
XLogP3.08
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?
The IUPAC name of [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate (CID 164730167) is [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate.
What is the SMILES notation for [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?
The canonical SMILES for [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate is CC(C)NCCCC(=O)N1C[C@@H](OC(C)C)C[C@H]1COP(=O)(O)OC1C[C@@H](COC(C)C)N(C(=O)CCNC(C)C)C1.
What is the InChIKey of [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?
The InChIKey is OHRNFIATQADDOD-QPWGPPCNSA-N. The full InChI is InChI=1S/C29H57N4O8P/c1-20(2)30-12-9-10-28(34)32-16-26(40-23(7)8)14-25(32)19-39-42(36,37)41-27-15-24(18-38-22(5)6)33(17-27)29(35)11-13-31-21(3)4/h20-27,30-31H,9-19H2,1-8H3,(H,36,37)/t24-,25-,26-,27?/m0/s1.
What are the key properties of [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate?
[(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 620.77 g/mol, XLogP of 3.08, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[4-(propan-2-ylamino)butanoyl]-4-propan-2-yloxypyrrolidin-2-yl]methyl [(5S)-1-[3-(propan-2-ylamino)propanoyl]-5-(propan-2-yloxymethyl)pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 164730167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).